1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine

C18H26ClFN4 — CID 119131674

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1CCN(C2CC2)C1)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H26ClFN4/c1-21-18(22-10-13-8-9-24(11-13)14-6-7-14)23(2)12-15-16(19)4-3-5-17(15)20/h3-5,13-14H,6-12H2,1-2H3,(H,21,22)
InChIKeyABICKUABLGWKTQ-UHFFFAOYSA-N
MW352.89 g/mol
LogP2.97
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine

1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine (PubChem CID 119131674) has the molecular formula C18H26ClFN4 and a molecular weight of 352.89 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
PubChem CID119131674
Molecular FormulaC18H26ClFN4
Molecular Weight352.89 g/mol
Exact Mass352.18
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1CCN(C2CC2)C1)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H26ClFN4/c1-21-18(22-10-13-8-9-24(11-13)14-6-7-14)23(2)12-15-16(19)4-3-5-17(15)20/h3-5,13-14H,6-12H2,1-2H3,(H,21,22)
InChIKeyABICKUABLGWKTQ-UHFFFAOYSA-N
XLogP2.97
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111293891
1-[(3-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111305605
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119154795
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272143
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 55739343
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273800
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119131656
1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119131639
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119131664
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119131682

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine (CID 119131674) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine is C/N=C(\NCC1CCN(C2CC2)C1)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The InChIKey is ABICKUABLGWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4/c1-21-18(22-10-13-8-9-24(11-13)14-6-7-14)23(2)12-15-16(19)4-3-5-17(15)20/h3-5,13-14H,6-12H2,1-2H3,(H,21,22).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine has a molecular weight of 352.89 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 119131674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).